(1-butyl-3-ethylimidazol-1-ium-2-yl) trifluoromethanesulfonate

C10H16F3N2O3S+ — CID 57475901

IUPAC(1-butyl-3-ethylimidazol-1-ium-2-yl) trifluoromethanesulfonate
SMILESCCCC[n+]1ccn(CC)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H16F3N2O3S/c1-3-5-6-15-8-7-14(4-2)9(15)18-19(16,17)10(11,12)13/h7-8H,3-6H2,1-2H3/q+1
InChIKeyJAQMYLYYBUGFMX-UHFFFAOYSA-N
MW301.31 g/mol
LogP1.82
Rot. Bonds6

About (1-butyl-3-ethylimidazol-1-ium-2-yl) trifluoromethanesulfonate

(1-butyl-3-ethylimidazol-1-ium-2-yl) trifluoromethanesulfonate (PubChem CID 57475901) has the molecular formula C10H16F3N2O3S+ and a molecular weight of 301.31 g/mol. Its IUPAC name is (1-butyl-3-ethylimidazol-1-ium-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-butyl-3-ethylimidazol-1-ium-2-yl) trifluoromethanesulfonate
PubChem CID57475901
Molecular FormulaC10H16F3N2O3S+
Molecular Weight301.31 g/mol
Exact Mass301.08
IUPAC Name(1-butyl-3-ethylimidazol-1-ium-2-yl) trifluoromethanesulfonate
SMILESCCCC[n+]1ccn(CC)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H16F3N2O3S/c1-3-5-6-15-8-7-14(4-2)9(15)18-19(16,17)10(11,12)13/h7-8H,3-6H2,1-2H3/q+1
InChIKeyJAQMYLYYBUGFMX-UHFFFAOYSA-N
XLogP1.82
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-butyl-3-ethylimidazol-1-ium-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1-butyl-3-ethylimidazol-1-ium-2-yl) trifluoromethanesulfonate (CID 57475901) is (1-butyl-3-ethylimidazol-1-ium-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-butyl-3-ethylimidazol-1-ium-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-butyl-3-ethylimidazol-1-ium-2-yl) trifluoromethanesulfonate is CCCC[n+]1ccn(CC)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (1-butyl-3-ethylimidazol-1-ium-2-yl) trifluoromethanesulfonate?
The InChIKey is JAQMYLYYBUGFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N2O3S/c1-3-5-6-15-8-7-14(4-2)9(15)18-19(16,17)10(11,12)13/h7-8H,3-6H2,1-2H3/q+1.
What are the key properties of (1-butyl-3-ethylimidazol-1-ium-2-yl) trifluoromethanesulfonate?
(1-butyl-3-ethylimidazol-1-ium-2-yl) trifluoromethanesulfonate has a molecular weight of 301.31 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-3-ethylimidazol-1-ium-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 57475901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).